There are multiple factors which can cause the phylogenetic inference process to produce two or more conflicting hypotheses of the evolutionary history of a set X of biological entities. That is: phylogenetic trees with the same set of leaf labels X but with distinct topologies. This leads naturally to the goal of quantifying the difference between two such trees T_1 and T_2. Here we introduce the problem of computing a 'maximum relaxed agreement forest' (MRAF) and use this as a proxy for the dissimilarity of T_1 and T_2, which in this article we assume to be unrooted binary phylogenetic trees. MRAF asks for a partition of the leaf labels X into a minimum number of blocks S_1, S_2, ... S_k such that for each i, the subtrees induced in T_1 and T_2 by S_i are isomorphic up to suppression of degree-2 nodes and taking the labels X into account. Unlike the earlier introduced maximum agreement forest (MAF) model, the subtrees induced by the S_i are allowed to overlap. We prove that it is NP-hard to compute MRAF, by reducing from the problem of partitioning a permutation into a minimum number of monotonic subsequences (PIMS). Furthermore, we show that MRAF has a polynomial time O(log n)-approximation algorithm where n=|X| and permits exact algorithms with single-exponential running time. When at least one of the two input trees has a caterpillar topology, we prove that testing whether a MRAF has size at most k can be answered in polynomial time when k is fixed. We also note that on two caterpillars the approximability of MRAF is related to that of PIMS. Finally, we establish a number of bounds on MRAF, compare its behaviour to MAF both in theory and in an experimental setting and discuss a number of open problems.
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Accurately measuring discrimination in machine learning-based automated decision systems is required to address the vital issue of fairness between subpopulations and/or individuals. Any bias in measuring discrimination can lead to either amplification or underestimation of the true value of discrimination. This paper focuses on a class of bias originating in the way training data is generated and/or collected. We call such class causal biases and use tools from the field of causality to formally define and analyze such biases. Four sources of bias are considered, namely, confounding, selection, measurement, and interaction. The main contribution of this paper is to provide, for each source of bias, a closed-form expression in terms of the model parameters. This makes it possible to analyze the behavior of each source of bias, in particular, in which cases they are absent and in which other cases they are maximized. We hope that the provided characterizations help the community better understand the sources of bias in machine learning applications.
The problem of finding a constant bound on a term given a set of assumptions has wide applications in optimization as well as program analysis. However, in many contexts the objective term may be unbounded. Still, some sort of symbolic bound may be useful. In this paper we introduce the optimal symbolic-bound synthesis problem, and a technique that tackles this problem for non-linear arithmetic with function symbols. This allows us to automatically produce symbolic bounds on complex arithmetic expressions from a set of both equality and inequality assumptions. Our solution employs a novel combination of powerful mathematical objects -- Gr\"obner bases together with polyhedral cones -- to represent an infinite set of implied inequalities. We obtain a sound symbolic bound by reducing the objective term by this infinite set. We implemented our method in a tool, AutoBound, which we tested on problems originating from real Solidity programs. We find that AutoBound yields relevant bounds in each case, matching or nearly-matching upper bounds produced by a human analyst on the same set of programs.
We propose a differentiable vertex fitting algorithm that can be used for secondary vertex fitting, and that can be seamlessly integrated into neural networks for jet flavour tagging. Vertex fitting is formulated as an optimization problem where gradients of the optimized solution vertex are defined through implicit differentiation and can be passed to upstream or downstream neural network components for network training. More broadly, this is an application of differentiable programming to integrate physics knowledge into neural network models in high energy physics. We demonstrate how differentiable secondary vertex fitting can be integrated into larger transformer-based models for flavour tagging and improve heavy flavour jet classification.
Sequential transfer optimization (STO), which aims to improve the optimization performance on a task of interest by exploiting the knowledge captured from several previously-solved optimization tasks stored in a database, has been gaining increasing research attention over the years. However, despite the remarkable advances in algorithm design, the development of a systematic benchmark suite for comprehensive comparisons of STO algorithms received far less attention. Existing test problems are either simply generated by assembling other benchmark functions or extended from specific practical problems with limited scalability. The relationships between the optimal solutions of the source and target tasks in these problems are also often manually configured, limiting their ability to model different similarity relationships presented in real-world problems. Consequently, the good performance achieved by an algorithm on these problems might be biased and hard to be generalized to other problems. In light of the above, in this study, we first introduce four concepts for characterizing STO problems and present an important problem feature, namely similarity distribution, which quantitatively delineates the relationship between the optima of the source and target tasks. Then, we present the general design guidelines of STO problems and a particular STO problem generator with good scalability. Specifically, the similarity distribution of a problem can be easily customized, enabling a continuous spectrum of representation of the diverse similarity relationships of real-world problems. Lastly, a benchmark suite with 12 STO problems featured by a variety of customized similarity relationships is developed using the proposed generator. The source code of the problem generator is available at //github.com/XmingHsueh/STOP-G.
The Quasi Manhattan Wasserstein Distance (QMWD) is a metric designed to quantify the dissimilarity between two matrices by combining elements of the Wasserstein Distance with specific transformations. It offers improved time and space complexity compared to the Manhattan Wasserstein Distance (MWD) while maintaining accuracy. QMWD is particularly advantageous for large datasets or situations with limited computational resources. This article provides a detailed explanation of QMWD, its computation, complexity analysis, and comparisons with WD and MWD.
Bayesian hypothesis testing leverages posterior probabilities, Bayes factors, or credible intervals to assess characteristics that summarize data. We propose a framework for power curve approximation with such hypothesis tests that assumes data are generated using statistical models with fixed parameters for the purposes of sample size determination. We present a fast approach to explore the sampling distribution of posterior probabilities when the conditions for the Bernstein-von Mises theorem are satisfied. We extend that approach to facilitate targeted sampling from the approximate sampling distribution of posterior probabilities for each sample size explored. These sampling distributions are used to construct power curves for various types of posterior analyses. Our resulting method for power curve approximation is orders of magnitude faster than conventional power curve estimation for Bayesian hypothesis tests. We also prove the consistency of the corresponding power estimates and sample size recommendations under certain conditions.
Graph Neural Networks (GNNs) have been successfully used in many problems involving graph-structured data, achieving state-of-the-art performance. GNNs typically employ a message-passing scheme, in which every node aggregates information from its neighbors using a permutation-invariant aggregation function. Standard well-examined choices such as the mean or sum aggregation functions have limited capabilities, as they are not able to capture interactions among neighbors. In this work, we formalize these interactions using an information-theoretic framework that notably includes synergistic information. Driven by this definition, we introduce the Graph Ordering Attention (GOAT) layer, a novel GNN component that captures interactions between nodes in a neighborhood. This is achieved by learning local node orderings via an attention mechanism and processing the ordered representations using a recurrent neural network aggregator. This design allows us to make use of a permutation-sensitive aggregator while maintaining the permutation-equivariance of the proposed GOAT layer. The GOAT model demonstrates its increased performance in modeling graph metrics that capture complex information, such as the betweenness centrality and the effective size of a node. In practical use-cases, its superior modeling capability is confirmed through its success in several real-world node classification benchmarks.
Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn node representations on the fixed and homogeneous graphs. The limitations especially become problematic when learning representations on a misspecified graph or a heterogeneous graph that consists of various types of nodes and edges. In this paper, we propose Graph Transformer Networks (GTNs) that are capable of generating new graph structures, which involve identifying useful connections between unconnected nodes on the original graph, while learning effective node representation on the new graphs in an end-to-end fashion. Graph Transformer layer, a core layer of GTNs, learns a soft selection of edge types and composite relations for generating useful multi-hop connections so-called meta-paths. Our experiments show that GTNs learn new graph structures, based on data and tasks without domain knowledge, and yield powerful node representation via convolution on the new graphs. Without domain-specific graph preprocessing, GTNs achieved the best performance in all three benchmark node classification tasks against the state-of-the-art methods that require pre-defined meta-paths from domain knowledge.
Embedding entities and relations into a continuous multi-dimensional vector space have become the dominant method for knowledge graph embedding in representation learning. However, most existing models ignore to represent hierarchical knowledge, such as the similarities and dissimilarities of entities in one domain. We proposed to learn a Domain Representations over existing knowledge graph embedding models, such that entities that have similar attributes are organized into the same domain. Such hierarchical knowledge of domains can give further evidence in link prediction. Experimental results show that domain embeddings give a significant improvement over the most recent state-of-art baseline knowledge graph embedding models.
Graph Convolutional Networks (GCNs) and their variants have experienced significant attention and have become the de facto methods for learning graph representations. GCNs derive inspiration primarily from recent deep learning approaches, and as a result, may inherit unnecessary complexity and redundant computation. In this paper, we reduce this excess complexity through successively removing nonlinearities and collapsing weight matrices between consecutive layers. We theoretically analyze the resulting linear model and show that it corresponds to a fixed low-pass filter followed by a linear classifier. Notably, our experimental evaluation demonstrates that these simplifications do not negatively impact accuracy in many downstream applications. Moreover, the resulting model scales to larger datasets, is naturally interpretable, and yields up to two orders of magnitude speedup over FastGCN.
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